Energy band diagrams for , majority spin and (left to right). Green/dashed and red/solid lines denote energy bands before and after lattice relaxation, respectively. Bands which are relevant for the estimation of TL values are indicated (see text for details).
Transition levels for , , and calculated using SPE and TE methods.
Comparison of transition levels (eV) predicted by TE and SPE methods obtained using 3 × 3 × 3 supercells. Differences in predictions of the two methods are given under the Δ heading.
Transition levels in eV relative to E V compared to literature values.
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